N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide

C19H20ClFN4O2S — CID 76576524

IUPACN-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide
SMILESCOc1sc(C(=O)NC(CN)Cc2ccc(F)cc2)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C19H20ClFN4O2S/c1-25-17(15(20)10-23-25)14-8-16(28-19(14)27-2)18(26)24-13(9-22)7-11-3-5-12(21)6-4-11/h3-6,8,10,13H,7,9,22H2,1-2H3,(H,24,26)
InChIKeyIGONOCOGJXKJAM-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.25
Rot. Bonds7

About N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide

N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide (PubChem CID 76576524) has the molecular formula C19H20ClFN4O2S and a molecular weight of 422.91 g/mol. Its IUPAC name is N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide
PubChem CID76576524
Molecular FormulaC19H20ClFN4O2S
Molecular Weight422.91 g/mol
Exact Mass422.10
IUPAC NameN-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide
SMILESCOc1sc(C(=O)NC(CN)Cc2ccc(F)cc2)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C19H20ClFN4O2S/c1-25-17(15(20)10-23-25)14-8-16(28-19(14)27-2)18(26)24-13(9-22)7-11-3-5-12(21)6-4-11/h3-6,8,10,13H,7,9,22H2,1-2H3,(H,24,26)
InChIKeyIGONOCOGJXKJAM-UHFFFAOYSA-N
XLogP3.25
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide?
The IUPAC name of N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide (CID 76576524) is N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide is COc1sc(C(=O)NC(CN)Cc2ccc(F)cc2)cc1-c1c(Cl)cnn1C.
What is the InChIKey of N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide?
The InChIKey is IGONOCOGJXKJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S/c1-25-17(15(20)10-23-25)14-8-16(28-19(14)27-2)18(26)24-13(9-22)7-11-3-5-12(21)6-4-11/h3-6,8,10,13H,7,9,22H2,1-2H3,(H,24,26).
What are the key properties of N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide?
N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide has a molecular weight of 422.91 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-fluorophenyl)propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methoxythiophene-2-carboxamide is sourced from PubChem (CID 76576524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).